GENERAL INFO

Title: 000221268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1120.05415885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2947 -2.9809 0.6909 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0839 -154.5970 -151.5321 11.3046 0.6173 2.3817

JOB |

Energies

Energy Value Units
SCF Done: -1120.05407499 Eh
Zero-point correction 0.509887 Eh
Thermal correction to Energy 0.538594 Eh
Thermal correction to Enthalpy 0.539538 Eh
Thermal correction to Gibbs Free Energy 0.445421 Eh
Sum of electronic and zero-point Energies -1119.544188 Eh
Sum of electronic and thermal Energies -1119.515481 Eh
Sum of electronic and thermal Enthalpies -1119.514537 Eh
Sum of electronic and thermal Free Energies -1119.608654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6615 2.7131 0.9582 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3526 -151.2550 -151.9177 12.2043 0.7668 -2.4445

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